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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:51:43 UTC

Update Date

2021-09-26 23:00:08 UTC

HMDB ID

HMDB0249354

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bovilene

Description

methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bovilene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bovilene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112105522D          

 29 30  0  0  0  0            999 V2000
   -6.6284   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -5.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -7.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -5.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -5.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -4.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -4.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -5.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -6.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -7.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -5.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -6.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -6.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -5.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -3.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -5.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END

HMDB0249354
     RDKit          3D
Bovilene
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.5809    3.3454   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    2.1654   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.1327   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    1.3172    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.1155   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -0.3813   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.7426   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    0.4400   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.0669   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.1200   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.1809    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.8358    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -2.1115    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -3.1454    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.5049    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -4.5446   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.1774   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -2.2286   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -1.4879    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.6716    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.7787   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.4207   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.6812    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.9396    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    3.0249    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    4.2585    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    4.4623   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    3.3531   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    2.1164   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    3.7983   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    3.2208    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    4.0298   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -0.9837   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.0085   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.4519    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.3346   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.7695   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.2320   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.8274    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.5309   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -0.9634    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.2030    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -3.0974    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -3.8953    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -2.9564   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.6254    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -4.3644   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.0477   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.9729   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.7100    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -1.8210    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -2.5067   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.2384   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -0.6055   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    2.9264    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    5.0926    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    5.4485   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    3.5122   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    1.2806   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 11  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END


  Mrv1652309112105522D          

 29 30  0  0  0  0            999 V2000
   -6.6284   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139   -5.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -7.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850   -5.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -5.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3416   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -4.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -4.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -5.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -5.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -6.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -7.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -5.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910   -5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -6.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -6.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087   -5.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -3.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -5.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249354

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(O)COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3

> <INCHI_KEY>
BYNHBQROLKAEDQ-UHFFFAOYSA-N

> <FORMULA>
C23H30O6

> <MOLECULAR_WEIGHT>
402.487

> <EXACT_MASS>
402.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.014851826726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.980315067999999

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.620789507856795

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.947921599093824

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8724819086789823

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
112.3971

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249354
     RDKit          3D
Bovilene
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.5809    3.3454   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    2.1654   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.1327   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    1.3172    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.1155   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -0.3813   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.7426   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    0.4400   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.0669   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.1200   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.1809    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.8358    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -2.1115    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -3.1454    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.5049    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -4.5446   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.1774   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -2.2286   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -1.4879    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.6716    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.7787   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.4207   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.6812    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.9396    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    3.0249    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    4.2585    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    4.4623   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    3.3531   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    2.1164   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    3.7983   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    3.2208    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    4.0298   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -0.9837   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.0085   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.4519    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.3346   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.7695   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.2320   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.8274    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.5309   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -0.9634    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.2030    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -3.0974    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -3.8953    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -2.9564   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.6254    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -4.3644   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.0477   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.9729   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.7100    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -1.8210    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -2.5067   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.2384   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -0.6055   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    2.9264    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    5.0926    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    5.4485   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    3.5122   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    1.2806   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 11  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -12.373 -11.589   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.039 -10.819   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.706 -11.589   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.706 -13.129   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.372 -10.819   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.038 -11.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.705 -10.819   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.371 -11.589   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.037 -12.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.704 -11.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.704 -10.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.949  -9.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.474  -7.679   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.934  -7.679   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.458  -9.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.007  -9.619   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.327 -11.126   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.792 -11.602   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.112 -13.108   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.577 -13.584   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.721 -12.553   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.401 -11.047   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.545 -10.017   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.010 -10.493   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.330 -11.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.186 -13.029   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.936 -10.571   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.028  -6.433   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.414  -9.619   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   18                                                            
CONECT   28   14                                                            
CONECT   29   12                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0252219
HETATM    1  C1  UNL     1      -8.020   0.522  -1.404  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.170  -0.121  -0.463  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.613   0.569   0.598  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.891   1.791   0.696  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.727  -0.018   1.612  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.460  -1.473   1.405  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.827  -1.711   0.120  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.970  -0.797  -0.277  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.046   0.112  -0.532  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.719  -0.159  -0.011  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.721   0.674  -0.827  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.038   2.129  -0.693  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.668   2.777  -1.879  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.157   2.623   0.442  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.075   1.756   0.389  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.129   2.416  -0.263  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.688   0.477  -0.325  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.849  -0.715   0.506  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.677  -1.679   0.168  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.524  -1.685  -1.050  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.927  -3.023  -1.294  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.820  -0.916  -0.849  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.471  -1.506   0.260  1.00  0.00           O  
HETATM   24  C18 UNL     1       5.693  -1.044   0.720  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.310  -1.627   1.796  1.00  0.00           C  
HETATM   26  C20 UNL     1       7.532  -1.166   2.259  1.00  0.00           C  
HETATM   27  C21 UNL     1       8.126  -0.097   1.611  1.00  0.00           C  
HETATM   28  C22 UNL     1       7.493   0.485   0.525  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.272   0.023   0.065  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.465   0.601  -2.357  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.960  -0.040  -1.564  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.271   1.527  -0.985  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.758   0.535   1.589  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.234   0.094   2.611  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.900  -1.853   2.282  1.00  0.00           H  
HETATM   36  H7  UNL     1      -6.457  -2.001   1.398  1.00  0.00           H  
HETATM   37  H8  UNL     1      -4.933  -2.504  -0.568  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.419   0.923  -1.090  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.411  -1.217  -0.122  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.662   0.102   1.070  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.859   0.362  -1.877  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.091   2.361  -0.515  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.290   2.135  -2.531  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.658   2.438   1.405  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.059   3.692   0.344  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.451   1.469   1.393  1.00  0.00           H  
HETATM   47  H18 UNL     1       2.044   3.397  -0.211  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.331   0.404  -1.211  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.278  -0.830   1.433  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.739  -2.546   0.853  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.025  -1.314  -1.955  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.173  -3.446  -0.419  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.411  -1.080  -1.793  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.649   0.169  -0.702  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.831  -2.469   2.297  1.00  0.00           H  
HETATM   56  H27 UNL     1       7.989  -1.651   3.109  1.00  0.00           H  
HETATM   57  H28 UNL     1       9.093   0.294   1.950  1.00  0.00           H  
HETATM   58  H29 UNL     1       7.935   1.332  -0.009  1.00  0.00           H  
HETATM   59  H30 UNL     1       5.801   0.500  -0.789  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8   37
CONECT    8    9    9
CONECT    9   10   38
CONECT   10   11   39   40
CONECT   11   12   17   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   44   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   19   20   50
CONECT   20   21   22   51
CONECT   21   52
CONECT   22   23   53   54
CONECT   23   24
CONECT   24   25   25   29
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   29   59
END

HMDB0249354
     RDKit          3D
Bovilene
 59 60  0  0  0  0  0  0  0  0999 V2000
    7.5809    3.3454   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1159    2.1654   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.1327   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802    1.3172    1.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.1155   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325   -0.3813   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    0.7426   -0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    0.4400   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.0669   -1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.1200   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -1.1809    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -1.8358    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -2.1115    2.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -3.1454    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -3.5049    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -4.5446   -0.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.1774   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -2.2286   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -1.4879    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.6716    0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507   -2.7787   -0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8201   -0.4207   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    0.6812    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0210    1.9396    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7787    3.0249    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    4.2585    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    4.4623   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    3.3531   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    2.1164   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    3.7983   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504    3.2208    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    4.0298   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -0.9837   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.0085   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -0.4519    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968   -1.3346   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.7695   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.2320   -2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    0.8274    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    0.5309   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -0.9634    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.2030    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -3.0974    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -3.8953    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -2.9564   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -3.6254    1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -4.3644   -1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -2.0477   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.9729   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.7100    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -1.8210    1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -2.5067   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -0.2384   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -0.6055   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2116    2.9264    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468    5.0926    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653    5.4485   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8365    3.5122   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    1.2806   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 11  1  0
 29 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoic acid	Generator
Synchrocept b	MeSH
Methyl 7-(3,5-dihydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)cyclopentyl)-4,5-heptadienoate	MeSH

Chemical Formula

C₂₃H₃₀O₆

Average Molecular Weight

402.487

Monoisotopic Molecular Weight

402.204238686

IUPAC Name

methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate

Traditional Name

methyl 7-[3,5-dihydroxy-2-(3-hydroxy-4-phenoxybut-1-en-1-yl)cyclopentyl]hepta-4,5-dienoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(O)COC1=CC=CC=C1

InChI Identifier

InChI=1S/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-22,24-26H,8,11-12,15-16H2,1H3

InChI Key

BYNHBQROLKAEDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Fatty acid methyl ester
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Cyclopentanol
Monocyclic benzene moiety
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	1.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.4 m³·mol⁻¹	ChemAxon
Polarizability	44.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.717	30932474
DeepCCS	[M-H]-	189.347	30932474
DeepCCS	[M-2H]-	223.744	30932474
DeepCCS	[M+Na]+	199.096	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bovilene,1TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O)C1C=CC(O)COC1=CC=CC=C1	3300.0	Semi standard non polar	33892256
Bovilene,1TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O)C1C=CC(O)COC1=CC=CC=C1	3084.9	Standard non polar	33892256
Bovilene,1TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O)C1C=CC(O)COC1=CC=CC=C1	4308.5	Standard polar	33892256
Bovilene,1TMS,isomer #2	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3295.8	Semi standard non polar	33892256
Bovilene,1TMS,isomer #2	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3098.7	Standard non polar	33892256
Bovilene,1TMS,isomer #2	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C)C1C=CC(O)COC1=CC=CC=C1	4289.0	Standard polar	33892256
Bovilene,1TMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3356.2	Semi standard non polar	33892256
Bovilene,1TMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3137.3	Standard non polar	33892256
Bovilene,1TMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	4331.8	Standard polar	33892256
Bovilene,2TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3304.8	Semi standard non polar	33892256
Bovilene,2TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3093.1	Standard non polar	33892256
Bovilene,2TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3960.2	Standard polar	33892256
Bovilene,2TMS,isomer #2	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3309.3	Semi standard non polar	33892256
Bovilene,2TMS,isomer #2	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3147.9	Standard non polar	33892256
Bovilene,2TMS,isomer #2	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	4026.1	Standard polar	33892256
Bovilene,2TMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3306.1	Semi standard non polar	33892256
Bovilene,2TMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3151.5	Standard non polar	33892256
Bovilene,2TMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3993.6	Standard polar	33892256
Bovilene,3TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3268.3	Semi standard non polar	33892256
Bovilene,3TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3118.6	Standard non polar	33892256
Bovilene,3TMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C	3652.0	Standard polar	33892256
Bovilene,1TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=CC(O)COC1=CC=CC=C1	3545.5	Semi standard non polar	33892256
Bovilene,1TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=CC(O)COC1=CC=CC=C1	3321.2	Standard non polar	33892256
Bovilene,1TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=CC(O)COC1=CC=CC=C1	4367.2	Standard polar	33892256
Bovilene,1TBDMS,isomer #2	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3539.9	Semi standard non polar	33892256
Bovilene,1TBDMS,isomer #2	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3334.6	Standard non polar	33892256
Bovilene,1TBDMS,isomer #2	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(O)COC1=CC=CC=C1	4345.5	Standard polar	33892256
Bovilene,1TBDMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3605.1	Semi standard non polar	33892256
Bovilene,1TBDMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3383.5	Standard non polar	33892256
Bovilene,1TBDMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4387.3	Standard polar	33892256
Bovilene,2TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3740.1	Semi standard non polar	33892256
Bovilene,2TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(O)COC1=CC=CC=C1	3517.2	Standard non polar	33892256
Bovilene,2TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(O)COC1=CC=CC=C1	4052.1	Standard polar	33892256
Bovilene,2TBDMS,isomer #2	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3741.3	Semi standard non polar	33892256
Bovilene,2TBDMS,isomer #2	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3588.2	Standard non polar	33892256
Bovilene,2TBDMS,isomer #2	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4120.5	Standard polar	33892256
Bovilene,2TBDMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3735.8	Semi standard non polar	33892256
Bovilene,2TBDMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3592.4	Standard non polar	33892256
Bovilene,2TBDMS,isomer #3	COC(=O)CCC=C=CCC1C(O)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	4081.4	Standard polar	33892256
Bovilene,3TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3886.8	Semi standard non polar	33892256
Bovilene,3TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3696.3	Standard non polar	33892256
Bovilene,3TBDMS,isomer #1	COC(=O)CCC=C=CCC1C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C1C=CC(COC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3769.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bovilene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ai-2459000000-bb0df6871ddc1e3f8325	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bovilene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bovilene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bovilene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovilene 10V, Positive-QTOF	splash10-0gbl-0098200000-baacb85919928f2d9d0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovilene 20V, Positive-QTOF	splash10-0ge9-1195000000-f22989aa497c6f4f752f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovilene 40V, Positive-QTOF	splash10-004i-9211100000-c1e615f5b8545dbdfd00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovilene 10V, Negative-QTOF	splash10-0udl-5014900000-e50f403e0f49f1f4dc9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovilene 20V, Negative-QTOF	splash10-0006-9021000000-1f8476b6dd11e5886514	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bovilene 40V, Negative-QTOF	splash10-0006-9000000000-7f11cc3a3bf76b6a701e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73181638

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bovilene (HMDB0249354)

MOL for HMDB0249354 (Bovilene)

3D MOL for HMDB0249354 (Bovilene)

3D SDF for HMDB0249354 (Bovilene)

3D-SDF for HMDB0249354 (Bovilene)

PDB for HMDB0249354 (Bovilene)

3D PDB for HMDB0249354 (Bovilene)

SMILES for HMDB0249354 (Bovilene)

INCHI for HMDB0249354 (Bovilene)

Structure for HMDB0249354 (Bovilene)

3D Structure for HMDB0249354 (Bovilene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra